GENERAL INFO

Title: 000226879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4ClN3O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -967.905837198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2587 2.9734 -0.0007 6.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8699 -67.2909 -75.9264 -5.9849 0.0021 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -967.905791943 Eh
Zero-point correction 0.102471 Eh
Thermal correction to Energy 0.111703 Eh
Thermal correction to Enthalpy 0.112647 Eh
Thermal correction to Gibbs Free Energy 0.067158 Eh
Sum of electronic and zero-point Energies -967.803321 Eh
Sum of electronic and thermal Energies -967.794089 Eh
Sum of electronic and thermal Enthalpies -967.793145 Eh
Sum of electronic and thermal Free Energies -967.838634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4116 -2.6848 0.0007 6.0410

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9996 -66.8748 -75.9256 5.6312 -0.0021 -0.0001

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